From NWChem
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| 12:13:07 AM PST - Tue, Nov 12th 2013 |
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Dear NWChem users and developers,
I would need to perform a constrained DFT calculation on a molecule with
an odd number of electrons. Is it possible?
Thanks a lot
Alessandro
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
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| 9:35:01 AM PST - Tue, Nov 12th 2013 |
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| Yes, CDFT should work with molecules with an odd number of electrons
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